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COMGENEX-ZINC04345591

 MMsINC code: MMs01131271
Type: Neutral
Formula: C17H20N4O6
SMILES:   o1nc(NC(=O)CN(C(=O)c2cc([N+](=O)[O-])c(cc2)C)CCOC)cc1C
InChI:   InChI=1/C17H20N4O6/c1-11-4-5-13(9-14(11)21(24)25)17(23)20(6-7-26-3)10-16(22)18-15-8-12(2)27-19-15/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,19,22)

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Potential Energy
Epot(MMFF94)=126.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.369 g/mol  logS: -3.78579  SlogP: 1.92694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122742  Sterimol/B1: 2.10196  Sterimol/B2: 3.31307  Sterimol/B3: 4.70153
  Sterimol/B4: 11.9663  Sterimol/L: 15.816 
 
 Surface and Volume Properties
  Accessible surface: 624.138  Positive charged surface: 371.578  Negative charged surface: 252.56  Volume: 335.375
  Hydrophobic surface: 451.704  Hydrophilic surface: 172.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.